tert-butyl 4-[[3-[[(4-methoxybenzoyl)-(pyridin-4-ylmethyl)amino]methyl]phenoxy]methyl]piperidine-1-carboxylate

C32H39N3O5 — CID 135187499

IUPACtert-butyl 4-[[3-[[(4-methoxybenzoyl)-(pyridin-4-ylmethyl)amino]methyl]phenoxy]methyl]piperidine-1-carboxylate
SMILESCOc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)c2)cc1
InChIInChI=1S/C32H39N3O5/c1-32(2,3)40-31(37)34-18-14-25(15-19-34)23-39-29-7-5-6-26(20-29)22-35(21-24-12-16-33-17-13-24)30(36)27-8-10-28(38-4)11-9-27/h5-13,16-17,20,25H,14-15,18-19,21-23H2,1-4H3
InChIKeyCJERIKXMMZAWJR-UHFFFAOYSA-N
MW545.68 g/mol
LogP5.96
Rot. Bonds9

About tert-butyl 4-[[3-[[(4-methoxybenzoyl)-(pyridin-4-ylmethyl)amino]methyl]phenoxy]methyl]piperidine-1-carboxylate

tert-butyl 4-[[3-[[(4-methoxybenzoyl)-(pyridin-4-ylmethyl)amino]methyl]phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 135187499) has the molecular formula C32H39N3O5 and a molecular weight of 545.68 g/mol. Its IUPAC name is tert-butyl 4-[[3-[[(4-methoxybenzoyl)-(pyridin-4-ylmethyl)amino]methyl]phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[[(4-methoxybenzoyl)-(pyridin-4-ylmethyl)amino]methyl]phenoxy]methyl]piperidine-1-carboxylate
PubChem CID135187499
Molecular FormulaC32H39N3O5
Molecular Weight545.68 g/mol
Exact Mass545.29
IUPAC Nametert-butyl 4-[[3-[[(4-methoxybenzoyl)-(pyridin-4-ylmethyl)amino]methyl]phenoxy]methyl]piperidine-1-carboxylate
SMILESCOc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)c2)cc1
InChIInChI=1S/C32H39N3O5/c1-32(2,3)40-31(37)34-18-14-25(15-19-34)23-39-29-7-5-6-26(20-29)22-35(21-24-12-16-33-17-13-24)30(36)27-8-10-28(38-4)11-9-27/h5-13,16-17,20,25H,14-15,18-19,21-23H2,1-4H3
InChIKeyCJERIKXMMZAWJR-UHFFFAOYSA-N
XLogP5.96
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[[(4-methoxybenzoyl)-(pyridin-4-ylmethyl)amino]methyl]phenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[[(4-methoxybenzoyl)-(pyridin-4-ylmethyl)amino]methyl]phenoxy]methyl]piperidine-1-carboxylate (CID 135187499) is tert-butyl 4-[[3-[[(4-methoxybenzoyl)-(pyridin-4-ylmethyl)amino]methyl]phenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[[(4-methoxybenzoyl)-(pyridin-4-ylmethyl)amino]methyl]phenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[[(4-methoxybenzoyl)-(pyridin-4-ylmethyl)amino]methyl]phenoxy]methyl]piperidine-1-carboxylate is COc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)c2)cc1.
What is the InChIKey of tert-butyl 4-[[3-[[(4-methoxybenzoyl)-(pyridin-4-ylmethyl)amino]methyl]phenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is CJERIKXMMZAWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O5/c1-32(2,3)40-31(37)34-18-14-25(15-19-34)23-39-29-7-5-6-26(20-29)22-35(21-24-12-16-33-17-13-24)30(36)27-8-10-28(38-4)11-9-27/h5-13,16-17,20,25H,14-15,18-19,21-23H2,1-4H3.
What are the key properties of tert-butyl 4-[[3-[[(4-methoxybenzoyl)-(pyridin-4-ylmethyl)amino]methyl]phenoxy]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[3-[[(4-methoxybenzoyl)-(pyridin-4-ylmethyl)amino]methyl]phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 545.68 g/mol, XLogP of 5.96, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[[(4-methoxybenzoyl)-(pyridin-4-ylmethyl)amino]methyl]phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 135187499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).